We present a comparative density functional study of the adsorption of hydrogen on bilayer graphene. Six different exchange-correlation functionals are employed to explore the possible configurations of hydrogen ad- sorption ...

We have systematically studied energetics, structural and electronic properties of
di erent con gurations of the B atoms substituting C-H pairs located on a single hexagonal
ring in a graphane system using the rst-principles ...

We present a density functional study of various hydrogen vacancies located on a single hexagonal ring of graphane (fully hydrogenated graphene) considering the e ects of charge states and the position of the Fermi level. ...

We study Li on graphene using the Vienna ab initio Simulation Package employing the projector-augmented wave method within the generalized gradient approximation for the exchange-correlation potential. We give detailed ...

Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used to study the structural and electronic properties of
Eu3þ defect complexes in GaN under Ga-rich conditions. Two distinct ...

We present results of defect formation energies and charge state thermodynamic transition levels of Mg and Te interstitials in MgTe wurzite structure. We use the generalized gradient approximation and local density ...

In this work, we present ab-initio calculation results of Ge di-interstitials (I2(Ge)) in the framework of the density functional theory (DFT) using the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional. The formation ...

We present detailed calculations of formation and thermodynamics transition state
energies of Mgi and Sei interstitial defects in MgSe using generalized gradient approximation
(GGA) and local density approximation (LDA) ...

Activated carbon from tree bark (ACB) has been
synthesized by a facile and environmentally friendly activation
and carbonization process at different temperatures (600,
700 and 800 °C) using potassium hydroxide (KOH) ...

Current-voltage characteristics of Au/Ni/n-GaN Schottky contacts have been measured in the
60-320 K temperature range. The zero bias barrier height, bo  and ideality factor, n have been
studied as a function of temperature. ...

For a two-dimensional quantum-mechanical problem, we obtain a generalized
power series expansion of the S-matrix that can be done near an arbitrary point
on the Riemann surface of the energy, similar to the standard ...

A quantum system is considered that can move in N two-body channels with the
potentials that may include the Coulomb interaction. For this system, the Jost matrix
is constructed in such a way that all its dependencies ...

We study a first variation formula for the eigenvalues of the Laplacian evolving under the Ricci flow in a simple example of a noncommutative matrix geometry, namely a finite dimensional representation of a noncommutative ...

We report on the studies carried out on hydrogen peroxide treated melt grown, bulk single
crystal ZnO samples. Results show the existence of two shallow donors in the as-received
ZnO samples with energy levels (37.8 ± ...

The migration behaviour of cadmium (Cd) implanted into glassy carbon and the effects of annealing on radiation damage introduced by ion implantation were investigated. The glassy carbon substrates were implanted with Cd ...

It has already been established that the quaternary structure of the main light-harvesting complex (LH2) from the photosynthetic bacterium Rhodopseudomonas palustris is a nonameric ‘ring’ of PucAB heterodimers and under ...